Chemical Properties of 1-Bromoeicosane (CAS 4276-49-7)

InChI

InChI=1S/C20H41Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h2-20H2,1H3

InChI Key

CZASMUMJSKOHFJ-UHFFFAOYSA-N

Formula

C20H41Br

SMILES

CCCCCCCCCCCCCCCCCCCCBr

Molecular Weight¹

361.44

CAS

4276-49-7

Other Names

• Eicosane, 1-bromo-
• Eicosyl bromide
• N-EICOSYL BROMIDE
• bromoicosane

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.9700		Relay (1.0) Calculated Property
ΔfG°	131.84	kJ/mol	Joback Calculated Property
ΔfH°gas	-459.29	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	52.84	kJ/mol	Joback Calculated Property
ΔvapH°	117.83	kJ/mol	Relay (1.0) Calculated Property
IE	10.06	eV	Relay (1.0) Calculated Property
log10WS	-8.81		Relay (1.0) Calculated Property
logPoct/wat	8.423		Crippen Calculated Property
McVol	310.160	ml/mol	McGowan Calculated Property
Pc	1061.71	kPa	Joback Calculated Property
Inp	[2364.00; 2364.00]
Inp	2364.00		NIST
Inp	2364.00		NIST
Tboil	608.82	K	Relay (1.0) Calculated Property
Tc	784.59	K	Relay (1.0) Calculated Property
Tfus	[309.75; 310.65]	K
Tfus	310.65	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	309.75 ± 1.00	K	NIST
Vc	1.234	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[443.74; 1060.22]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-7.10100e+00
Coefficient B			1.94202e+00
Coefficient C			-1.13560e-03
Coefficient D			2.60900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	443.74	J/mol×K	273.00	Calculated Property
Cp,gas	549.36	J/mol×K	353.78	Calculated Property
Cp,gas	643.78	J/mol×K	434.56	Calculated Property
Cp,gas	727.81	J/mol×K	515.33	Calculated Property
Cp,gas	802.29	J/mol×K	596.11	Calculated Property
Cp,gas	868.04	J/mol×K	676.89	Calculated Property
Cp,gas	925.88	J/mol×K	757.67	Calculated Property
Cp,gas	976.64	J/mol×K	838.44	Calculated Property
Cp,gas	1021.14	J/mol×K	919.22	Calculated Property
Cp,gas	1060.22	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0077495; 0.0001368]	Pa×s	[310.20; 626.99]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.28499e+01
Coefficient B			2.47842e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			310.20
Temperature range, max.			626.99
η	0.0077495	Pa×s	310.20	Calculated Property
η	0.0034329	Pa×s	345.40	Calculated Property
η	0.0017679	Pa×s	380.60	Calculated Property
η	0.0010187	Pa×s	415.80	Calculated Property
η	0.0006397	Pa×s	451.00	Calculated Property
η	0.0004298	Pa×s	486.20	Calculated Property
η	0.0003046	Pa×s	521.39	Calculated Property
η	0.0002255	Pa×s	556.59	Calculated Property
η	0.0001731	Pa×s	591.79	Calculated Property
η	0.0001368	Pa×s	626.99	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[507.32; 704.07]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.50893e+01
Coefficient B			-5.66795e+03
Coefficient C			-1.24394e+02
Temperature range, min.			507.32
Temperature range, max.			704.07
Pvap	1.33	kPa	507.32	Calculated Property
Pvap	2.97	kPa	529.18	Calculated Property
Pvap	6.08	kPa	551.04	Calculated Property
Pvap	11.61	kPa	572.90	Calculated Property
Pvap	20.89	kPa	594.76	Calculated Property
Pvap	35.68	kPa	616.63	Calculated Property
Pvap	58.21	kPa	638.49	Calculated Property
Pvap	91.27	kPa	660.35	Calculated Property
Pvap	138.14	kPa	682.21	Calculated Property
Pvap	202.65	kPa	704.07	Calculated Property

Similar Compounds

Find more compounds similar to 1-Bromoeicosane.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• KDB
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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